Information card for entry 1570067

Structure parameters

• Formula: C21 H12 B F2 N3 O
• Calculated formula: C21 H12 B F2 N3 O
• SMILES: Fc1nccc2c1c1c(ccnc1F)[B]12[n]2c(cccc2)c2c(O1)cccc2
• Title of publication: Highly electron-deficient 3,6-diaza-9-borafluorene scaffolds for the construction of luminescent chelate complexes.
• Authors of publication: Adamek, Jan; Marek-Urban, Paulina H; Woźniak, Krzysztof; Durka, Krzysztof; Luliński, Sergiusz
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 43
• Pages of publication: 12133 - 12142
• a: 18.0134 ± 0.0002 Å
• b: 8.6183 ± 0.0001 Å
• c: 11.0947 ± 0.0001 Å
• α: 90°
• β: 113.908 ± 0.001°
• γ: 90°
• Cell volume: 1574.61 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0308
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No